3-bromo-5-[[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid

C26H30BrClN2O5 — CID 76725630

IUPAC3-bromo-5-[[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid
SMILESCC(C)C(NC(=O)c1cc(Br)cc(C(=O)O)c1)C(=O)N1CCC(O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIInChI=1S/C26H30BrClN2O5/c1-15(2)21(29-22(31)16-11-17(24(33)34)13-19(27)12-16)23(32)30-10-9-26(35,25(3,4)14-30)18-5-7-20(28)8-6-18/h5-8,11-13,15,21,35H,9-10,14H2,1-4H3,(H,29,31)(H,33,34)
InChIKeyUBSBILHHCBRAMS-UHFFFAOYSA-N
MW565.89 g/mol
LogP4.70
Rot. Bonds6

About 3-bromo-5-[[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid

3-bromo-5-[[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid (PubChem CID 76725630) has the molecular formula C26H30BrClN2O5 and a molecular weight of 565.89 g/mol. Its IUPAC name is 3-bromo-5-[[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-5-[[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid
PubChem CID76725630
Molecular FormulaC26H30BrClN2O5
Molecular Weight565.89 g/mol
Exact Mass564.10
IUPAC Name3-bromo-5-[[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid
SMILESCC(C)C(NC(=O)c1cc(Br)cc(C(=O)O)c1)C(=O)N1CCC(O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIInChI=1S/C26H30BrClN2O5/c1-15(2)21(29-22(31)16-11-17(24(33)34)13-19(27)12-16)23(32)30-10-9-26(35,25(3,4)14-30)18-5-7-20(28)8-6-18/h5-8,11-13,15,21,35H,9-10,14H2,1-4H3,(H,29,31)(H,33,34)
InChIKeyUBSBILHHCBRAMS-UHFFFAOYSA-N
XLogP4.70
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.89
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-(trifluoromethyl)benzoic acid
CID 67299656
2-(chloroamino)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methylbutan-1-one
CID 88958386
N-[(2R)-1-[(4S)-4-amino-4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 73347500
3-(2-amino-2-oxoethyl)-N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 58458021
4-[3-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]anilino]-4-oxobutanoic acid
CID 58457242
N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-[3-(dimethylamino)-2-oxopropyl]benzamide
CID 58457274
6-amino-N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide
CID 67299545
3-acetyl-N-[(3R)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]benzamide
CID 68848676
(1R,3S,4S)-N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-hydroxy-4-methylcyclopentane-1-carboxamide;trans-(3R,4R)-N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-hydroxy-4-methylcyclopentane-1-carboxamide
CID 158947352
[1-[[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl] acetate
CID 67092779
N-[(2R)-1-[(4S)-4-hydroxy-3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 163496312
[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-1-oxobutan-2-yl]carbamic acid
CID 77262310

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid?
The IUPAC name of 3-bromo-5-[[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid (CID 76725630) is 3-bromo-5-[[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 3-bromo-5-[[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid?
The canonical SMILES for 3-bromo-5-[[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid is CC(C)C(NC(=O)c1cc(Br)cc(C(=O)O)c1)C(=O)N1CCC(O)(c2ccc(Cl)cc2)C(C)(C)C1.
What is the InChIKey of 3-bromo-5-[[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid?
The InChIKey is UBSBILHHCBRAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30BrClN2O5/c1-15(2)21(29-22(31)16-11-17(24(33)34)13-19(27)12-16)23(32)30-10-9-26(35,25(3,4)14-30)18-5-7-20(28)8-6-18/h5-8,11-13,15,21,35H,9-10,14H2,1-4H3,(H,29,31)(H,33,34).
What are the key properties of 3-bromo-5-[[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid?
3-bromo-5-[[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid has a molecular weight of 565.89 g/mol, XLogP of 4.70, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 76725630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).